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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:32 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032216
Secondary Accession Numbers
  • HMDB32216
Metabolite Identification
Common NameDiethylenetriamine crosslinked with epichlorohydrin
DescriptionDiethylenetriamine crosslinked with epichlorohydrin, also known as iversal or 1-(4-chlorophenyl)-2,3-dimethyl-4-dimethylamino-2-butanol, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review very few articles have been published on Diethylenetriamine crosslinked with epichlorohydrin.
Structure
Data?1563862233
Synonyms
ValueSource
IversalKegg
1-(4-Chlorophenyl)-2,3-dimethyl-4-dimethylamino-2-butanolHMDB
1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-olHMDB
C14H22ClNOHMDB
ClobutinolumHMDB
BiotetrussinHMDB
PetoxilHMDB
ChlorodimenolHMDB
Clobutinol hydrochlorideHMDB
SilomatHMDB
KAT 250HMDB
Chemical FormulaC14H22ClNO
Average Molecular Weight255.784
Monoisotopic Molecular Weight255.138992038
IUPAC Name1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol
Traditional Nameiversal
CAS Registry Number25085-17-0
SMILES
CC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C14H22ClNO/c1-11(10-16(3)4)14(2,17)9-12-5-7-13(15)8-6-12/h5-8,11,17H,9-10H2,1-4H3
InChI KeyKVHHQGIIZCJATJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Phenylpropane
  • Chlorobenzene
  • Aralkylamine
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 1,3-aminoalcohol
  • Tertiary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP3.15ALOGPS
logP3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.64ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.04 m³·mol⁻¹ChemAxon
Polarizability28.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+161.25830932474
DeepCCS[M-H]-158.930932474
DeepCCS[M-2H]-191.78630932474
DeepCCS[M+Na]+167.35130932474
AllCCS[M+H]+158.132859911
AllCCS[M+H-H2O]+154.632859911
AllCCS[M+NH4]+161.432859911
AllCCS[M+Na]+162.432859911
AllCCS[M-H]-163.932859911
AllCCS[M+Na-2H]-164.732859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethylenetriamine crosslinked with epichlorohydrinCC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C12378.3Standard polar33892256
Diethylenetriamine crosslinked with epichlorohydrinCC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C11746.2Standard non polar33892256
Diethylenetriamine crosslinked with epichlorohydrinCC(CN(C)C)C(C)(O)CC1=CC=C(Cl)C=C11772.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethylenetriamine crosslinked with epichlorohydrin,1TMS,isomer #1CC(CN(C)C)C(C)(CC1=CC=C(Cl)C=C1)O[Si](C)(C)C1841.5Semi standard non polar33892256
Diethylenetriamine crosslinked with epichlorohydrin,1TBDMS,isomer #1CC(CN(C)C)C(C)(CC1=CC=C(Cl)C=C1)O[Si](C)(C)C(C)(C)C2074.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9610000000-76364583f1c822c0b9012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin GC-MS (1 TMS) - 70eV, Positivesplash10-0a6u-9322000000-4dab2a3dd76aab566d892017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Positive-QTOFsplash10-052r-0290000000-257fa6bdd3b296a40ead2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Positive-QTOFsplash10-01p9-7980000000-63717e2c2d333c45e44d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Positive-QTOFsplash10-03fu-4920000000-80d86f40a3d13adae82a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Negative-QTOFsplash10-0udi-0190000000-23c5655259d0e0c87bf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Negative-QTOFsplash10-0udi-1390000000-07f91b04c2418e5fc34d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Negative-QTOFsplash10-004l-7910000000-2b4690098c50a89ba2252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Positive-QTOFsplash10-08gi-0930000000-7579547dfc3ded5b65ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Positive-QTOFsplash10-0pbi-2930000000-40b62f057c718b3c14642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Positive-QTOFsplash10-004i-2900000000-386206498a5f2574d0a92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 10V, Negative-QTOFsplash10-0udi-0090000000-a466ad38d175353400e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 20V, Negative-QTOFsplash10-0ugi-9760000000-df2e354f647899976df62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylenetriamine crosslinked with epichlorohydrin 40V, Negative-QTOFsplash10-001i-9100000000-8665e89700a2e88a58392021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09004
Phenol Explorer Compound IDNot Available
FooDB IDFDB009281
KNApSAcK IDNot Available
Chemspider ID25085
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkClobutinol
METLIN IDNot Available
PubChem Compound26937
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .